Pneumocandin Bo

Base Information

• Chemical Name: Pneumocandin Bo
• CAS No.: 135575-42-7
• Molecular Formula: C50H80N8O17
• Molecular Weight: 1065.23
• European Community (EC) Number: 629-746-0
• Nikkaji Number: J613.168I
• Wikipedia: Pneumocandin_B0
• ChEMBL ID: CHEMBL269311
• Mol file: 135575-42-7.mol

Synonyms:L 688,786;L 688786;L-688,786;L-688786;pneumocandin B(0);pneumocandin B0;pneumocardin B(0)

Chemical Property of Pneumocandin Bo

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.629
• Boiling Point: 1442.936 °C at 760 mmHg
• PKA: 9.86±0.26(Predicted)
• Flash Point: 826.458 °C
• PSA: 411.28000
• Density: 1.411 g/cm³
• LogP: -1.05910
• Storage Temp.: Sealed in dry,Store in freezer, under -20°C
• Solubility.: DMSO (Slightly), Methanol (Sparingly)
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 15
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 20
• Exact Mass: 1064.56414311
• Heavy Atom Count: 75
• Complexity: 1930

Purity/Quality:

99%min ^*data from raw suppliers

Pneumocandin B0 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)O)O)O
• Isomeric SMILES: CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)O)O)O
• Description: Pneumocandin B0 is an antifungal lipopeptide that acts by inhibiting the synthesis of β-(1,3)-D-glucan, a component of fungal cell walls (IC50s = 70 and 67 ng/ml for inhibiting glucan synthase in C. albicans and A. fumigatus, respectively). It can be used to synthesize the echinocandin caspofungin acetate .
• Uses: Pneumocandin B0 is the major analogue of a family of lipopeptides isolated from several species of several different genera, such as Cryptosporiopsis, Glarea and Pezicula. Pneumocandin B0 is a potent antifungal and acts by inhibition of the synthesis of β-(1,3)-D-glucan, an essential component of the cell wall of susceptible fungi. Pneumocandin B0 is the major analogue of a family of lipopeptides isolated from some species of Cryptosporiopsis, Glarea and Pezicula. Pneumocandin B0 is a potent antifungal and acts by inhibiting the synthesis of β-(1,3)-D-glucan, an essential component of the cell wall of susceptible fungi.

Technology Process of Pneumocandin Bo

There total 1 articles about Pneumocandin Bo which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 90.0%

→ pneumocandin Co (144074-96-4) + pneumocandin B5 + pneumocandin E0 (258510-42-8) + pneumocandin B0 (135575-42-7)

Guidance literature:

Purification / work up;

Reference yield: 95.2%

4-sulfanylphenol (637-89-8) + pneumocandin B0 (135575-42-7) → C56H84N8O17S

Guidance literature:

With trifluorormethanesulfonic acid; phenylboronic acid; In acetonitrile; at -20 - -15 ℃; for 2.5h; Inert atmosphere;

Reference yield: 94.2%

N-(2-aminoethyl)-2-mercaptoacetamide (62-47-5) + pneumocandin B0 (135575-42-7) → C54H88N10O17S

Guidance literature:

pneumocandin B₀; With trifluoroacetic acid; In acetonitrile; at -5 ℃; for 0.5h;

N-(2-aminoethyl)-2-mercaptoacetamide; In acetonitrile; at -5 - 0 ℃; for 10h;

Downstream raw materials:

C₅₇H₈₃N₉O₂₁

C₆₀H₈₉N₉O₂₀

C₆₂H₉₂N₈O₂₀

C₆₁H₉₁N₉O₂₀

Refernces